CID 505958

Chembl420922

Structural Information

Molecular Formula
C17H23IN2O2
SMILES
C[C@@H]1CCC[C@H]2N1CC[C@@H](C2)NC(=O)C3=C(C=CC(=C3)I)O
InChI
InChI=1S/C17H23IN2O2/c1-11-3-2-4-14-10-13(7-8-20(11)14)19-17(22)15-9-12(18)5-6-16(15)21/h5-6,9,11,13-14,21H,2-4,7-8,10H2,1H3,(H,19,22)/t11-,13+,14-/m1/s1
InChIKey
MEFFRBRPEWVAQH-KWCYVHTRSA-N
Compound name
N-[(2S,6R,9aR)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-2-hydroxy-5-iodobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

414.08044 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.08772 177.9
[M+Na]+ 437.06966 174.4
[M-H]- 413.07316 174.0
[M+NH4]+ 432.11426 186.5
[M+K]+ 453.04360 176.0
[M+H-H2O]+ 397.07770 165.8
[M+HCOO]- 459.07864 186.6
[M+CH3COO]- 473.09429 213.8
[M+Na-2H]- 435.05511 166.9
[M]+ 414.07989 168.3
[M]- 414.08099 168.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.